1-(3-chloro-4-methylphenyl)-5-(4-methylsulfonylphenyl)-3-(trifluoromethyl)pyrazole

C18H14ClF3N2O2S — CID 18355411

IUPAC1-(3-chloro-4-methylphenyl)-5-(4-methylsulfonylphenyl)-3-(trifluoromethyl)pyrazole
SMILESCc1ccc(-n2nc(C(F)(F)F)cc2-c2ccc(S(C)(=O)=O)cc2)cc1Cl
InChIInChI=1S/C18H14ClF3N2O2S/c1-11-3-6-13(9-15(11)19)24-16(10-17(23-24)18(20,21)22)12-4-7-14(8-5-12)27(2,25)26/h3-10H,1-2H3
InChIKeyBGKBGXJKFUJRNU-UHFFFAOYSA-N
MW414.84 g/mol
LogP4.92
Rot. Bonds3

About 1-(3-chloro-4-methylphenyl)-5-(4-methylsulfonylphenyl)-3-(trifluoromethyl)pyrazole

1-(3-chloro-4-methylphenyl)-5-(4-methylsulfonylphenyl)-3-(trifluoromethyl)pyrazole (PubChem CID 18355411) has the molecular formula C18H14ClF3N2O2S and a molecular weight of 414.84 g/mol. Its IUPAC name is 1-(3-chloro-4-methylphenyl)-5-(4-methylsulfonylphenyl)-3-(trifluoromethyl)pyrazole.

Molecular Properties

Compound Name1-(3-chloro-4-methylphenyl)-5-(4-methylsulfonylphenyl)-3-(trifluoromethyl)pyrazole
PubChem CID18355411
Molecular FormulaC18H14ClF3N2O2S
Molecular Weight414.84 g/mol
Exact Mass414.04
IUPAC Name1-(3-chloro-4-methylphenyl)-5-(4-methylsulfonylphenyl)-3-(trifluoromethyl)pyrazole
SMILESCc1ccc(-n2nc(C(F)(F)F)cc2-c2ccc(S(C)(=O)=O)cc2)cc1Cl
InChIInChI=1S/C18H14ClF3N2O2S/c1-11-3-6-13(9-15(11)19)24-16(10-17(23-24)18(20,21)22)12-4-7-14(8-5-12)27(2,25)26/h3-10H,1-2H3
InChIKeyBGKBGXJKFUJRNU-UHFFFAOYSA-N
XLogP4.92
TPSA51.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.84
LogP ≤ 54.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-4-methylphenyl)-5-(4-methylsulfonylphenyl)-3-(trifluoromethyl)pyrazole?
The IUPAC name of 1-(3-chloro-4-methylphenyl)-5-(4-methylsulfonylphenyl)-3-(trifluoromethyl)pyrazole (CID 18355411) is 1-(3-chloro-4-methylphenyl)-5-(4-methylsulfonylphenyl)-3-(trifluoromethyl)pyrazole.
What is the SMILES notation for 1-(3-chloro-4-methylphenyl)-5-(4-methylsulfonylphenyl)-3-(trifluoromethyl)pyrazole?
The canonical SMILES for 1-(3-chloro-4-methylphenyl)-5-(4-methylsulfonylphenyl)-3-(trifluoromethyl)pyrazole is Cc1ccc(-n2nc(C(F)(F)F)cc2-c2ccc(S(C)(=O)=O)cc2)cc1Cl.
What is the InChIKey of 1-(3-chloro-4-methylphenyl)-5-(4-methylsulfonylphenyl)-3-(trifluoromethyl)pyrazole?
The InChIKey is BGKBGXJKFUJRNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14ClF3N2O2S/c1-11-3-6-13(9-15(11)19)24-16(10-17(23-24)18(20,21)22)12-4-7-14(8-5-12)27(2,25)26/h3-10H,1-2H3.
What are the key properties of 1-(3-chloro-4-methylphenyl)-5-(4-methylsulfonylphenyl)-3-(trifluoromethyl)pyrazole?
1-(3-chloro-4-methylphenyl)-5-(4-methylsulfonylphenyl)-3-(trifluoromethyl)pyrazole has a molecular weight of 414.84 g/mol, XLogP of 4.92, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-4-methylphenyl)-5-(4-methylsulfonylphenyl)-3-(trifluoromethyl)pyrazole is sourced from PubChem (CID 18355411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).